[3H]bag-2   

GtoPdb Ligand ID: 8506

   
Compound class: Synthetic organic
Comment: Bag-2 is a non-peptide agonist of the bombesin BB3 receptor. The name provided for this tritiated version of the compound in the originating article is 4'-{2-[5-(cyclopentyl-methyl)-1H-imidazol-2-yl]-1,2-ditritium-ethyl}biphenyl-2-carboxylic acid [1]. We show the structure for the un-labelled molecule, without specifying location of the tritium atoms. See the bag-2 page for further details about this ligand.
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 2
Rotatable bonds 7
Topological polar surface area 65.98
Molecular weight 374.2
XLogP 5.82
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC(=O)c1ccccc1c1ccc(cc1)CCc1ncc([nH]1)CC1CCCC1
Isomeric SMILES OC(=O)c1ccccc1c1ccc(cc1)CCc1ncc([nH]1)CC1CCCC1
InChI InChI=1S/C24H26N2O2/c27-24(28)22-8-4-3-7-21(22)19-12-9-17(10-13-19)11-14-23-25-16-20(26-23)15-18-5-1-2-6-18/h3-4,7-10,12-13,16,18H,1-2,5-6,11,14-15H2,(H,25,26)(H,27,28)
InChI Key OENIXTHWZWFYIV-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-[4-[2-[5-(cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
Database Links
ChEMBL Ligand CHEMBL1084942
GtoPdb PubChem SID 252166714
PubChem CID 25025654
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